#!/bin/sh

# run from directory where this script is
cd `dirname $0`
EXAMPLE_DIR=`pwd`

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example tests K-edge X-ray absorption spectra calculation"
$ECHO

# set the needed environment variables
. ../../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x xspectra.x "
PSEUDO_LIST="Ch_PBE_TM_2pj.UPF  C_PBE_TM_2pj.UPF  "
PSEUDO_DIR="$EXAMPLE_DIR/pseudo"
BIN_DIR="$EXAMPLE_DIR/../../bin/"
TMP_DIR="$EXAMPLE_DIR/results/tmp"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
    if test ! -d $DIR ; then
        $ECHO
        $ECHO "ERROR: $DIR not existent or not a directory"
        $ECHO "Aborting"
        exit 1
    fi
done
# clean directory results
rm -rf ./results/*
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/results

# clean directory results
rm -rf ./results/*
# check for executables
for FILE in $BIN_LIST ; do
    if test ! -x $BIN_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
        $ECHO "Aborting"
        !exit 1
    fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
    if test ! -r $PSEUDO_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
X_COMMAND="$PARA_PREFIX $BIN_DIR/xspectra.x $PARA_POSTFIX"


$ECHO
$ECHO "  running pw.x as: $PW_COMMAND"
$ECHO "  running xspectra.x as: $X_COMMAND"
$ECHO

$ECHO
$ECHO "WARNING : All these calculations are underconverged"
$ECHO "    (These are simple quick tests)  "
$ECHO
$ECHO
$ECHO


$ECHO " #################################################"
$ECHO " # diamond with no core-hole in the final state  #"
$ECHO " #################################################"

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"

# extracting core wavefunction
$ECHO "  extracting core wavefunction from pseudo...\c"
../../../XSpectra/tools/upf2plotcore.sh $PSEUDO_DIR/C_PBE_TM_2pj.UPF > ./C.wfc
$ECHO " done"
$ECHO "#"
$ECHO "# self-consistent calculation . "
$ECHO "# "
cat > diamond.scf.in << EOF
 &control
    calculation='scf',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
    prefix='diamond',
 /
 &system
    ibrav = 1,
    celldm(1) = 6.740256,
    nat=8,
    ntyp=2,
    nbnd=16,
    ecutwfc=40.0,
 /
 &electrons
    mixing_beta = 0.3,
 /
ATOMIC_SPECIES
C_h 12.0 C_PBE_TM_2pj.UPF
C 12.0 C_PBE_TM_2pj.UPF
ATOMIC_POSITIONS crystal
C_h 0.0 0.0 0.0
C 0.0 0.5 0.5
C 0.5 0.0 0.5
C 0.5 0.5 0.0
C 0.75 0.75 0.25
C 0.75 0.25 0.75
C 0.25 0.75 0.75
C 0.25 0.25 0.25
K_POINTS automatic
4 4 4 0 0 0
EOF

$ECHO "  running pw.x for diamond...\c"
$PW_COMMAND < diamond.scf.in > diamond.scf.out
check_failure $?
$ECHO " done"


$ECHO " # "
$ECHO " # x-ray absorption spectrum calculation "
$ECHO " # including occupied states  "
$ECHO " # "

cat > diamond.xspectra.in << EOF
 &input_xspectra
    calculation='xanes_dipole',
    prefix='diamond',
    outdir='$TMP_DIR/',
    xniter=1000,
    xcheck_conv=50,
    xepsilon(1)=1.0,
    xepsilon(2)=0.0,
    xepsilon(3)=0.0,
    xiabs=1,
    x_save_file='diamond.xspectra.sav',
    xerror=0.001,
 /
 &plot
    xnepoint=300,
    xgamma=0.8,
    xemin=-10.0,
    xemax=30.0,
    terminator=.true.,
    cut_occ_states=.false.,
 /
 &pseudos
    filecore='C.wfc',
    r_paw(1)=3.2,
 /
 &cut_occ
 /
4 4 4 1 1 1
EOF
$ECHO "  running xspectra.x ...\c"
$X_COMMAND < diamond.xspectra.in > diamond.xspectra.out
check_failure $?
mv xanes.dat diamond.xspectra.dat # this is the xanes cross section
$ECHO " done"

$ECHO " # "
$ECHO " # x-ray absorption spectrum calculation "
$ECHO " # cutting occupied states and reading  "
$ECHO " # save file already calculated in previous"
$ECHO " # run"
$ECHO " # "

cat > diamond.xspectra_replot.in << EOF
 &input_xspectra
    calculation='xanes_dipole',
    prefix='diamond',
    outdir='$TMP_DIR/',
    xonly_plot=.true.,
    xniter=1000,
    xcheck_conv=50,
    xepsilon(1)=1.0,
    xepsilon(2)=0.0,
    xepsilon(3)=0.0,
    xiabs=1,
    x_save_file='diamond.xspectra.sav',
    xerror=0.001,
 /
 &plot
    xnepoint=1000,
    xgamma=0.8,
    xemin=-10.0,
    xemax=30.0,
    terminator=.true.,
    cut_occ_states=.true.,
 /
 &pseudos
    filecore='C.wfc',
    r_paw(1)=3.2,
 /
 &cut_occ
    cut_desmooth=0.1,
    cut_stepl=0.01,
 /
4 4 4 1 1 1
EOF
$ECHO "  running xspectra.x ...\c"
$X_COMMAND < diamond.xspectra_replot.in > diamond.xspectra_replot.out
check_failure $?
mv xanes.dat diamond.xspectra_replot.dat # this is the xanes cross section
$ECHO "done"


$ECHO " ###########################################"
$ECHO " #diamond with core hole in the final state#"
$ECHO " ###########################################"

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# extracting core wavefunction
$ECHO "  extracting core wavefunction from pseudo...\c"
../../../XSpectra/tools/upf2plotcore.sh $PSEUDO_DIR/C_PBE_TM_2pj.UPF > ./C.wfc
$ECHO " done"
#
# self-consistent calculation for diamond with core hole.
#
cat > diamondh.scf.in << EOF
 &control
    calculation='scf',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
    prefix='diamondh',
 /
 &system
    ibrav = 1,
    celldm(1) = 6.740256,
    nat=8,
    ntyp=2,
    nbnd=16,
    tot_charge=+1.0,
    ecutwfc=40.0,
 /
 &electrons
    mixing_beta = 0.3,
 /
ATOMIC_SPECIES
C_h 12.0 Ch_PBE_TM_2pj.UPF
C 12.0 C_PBE_TM_2pj.UPF
ATOMIC_POSITIONS crystal
C_h 0.0 0.0 0.0
C 0.0 0.5 0.5
C 0.5 0.0 0.5
C 0.5 0.5 0.0
C 0.75 0.75 0.25
C 0.75 0.25 0.75
C 0.25 0.75 0.75
C 0.25 0.25 0.25
K_POINTS automatic
4 4 4 0 0 0
EOF

$ECHO "  running pw.x for diamond with core hole...\c"
$PW_COMMAND < diamondh.scf.in > diamondh.scf.out
check_failure $?
$ECHO " done"

$ECHO "# "
$ECHO "# x-ray absorption spectrum calculation"
$ECHO "# cutting occupied states"
$ECHO "# "

cat > diamondh.xspectra.in << EOF
 &input_xspectra
    calculation='xanes_dipole',
    prefix='diamondh',
    outdir='$TMP_DIR/',
    xonly_plot=.false.,
    xniter=1000,
    xcheck_conv=10,
    xepsilon(1)=1.0,
    xepsilon(2)=0.0,
    xepsilon(3)=0.0,
    xiabs=1,
    x_save_file='diamondh.xspectra.sav',
    xerror=0.001,
 /
 &plot
    xnepoint=1000,
    xgamma=0.8,
    xemin=-10.0,
    xemax=30.0,
    terminator=.true.,
    cut_occ_states=.true.,
 /
 &pseudos
    filecore='C.wfc',
    r_paw(1)=3.2,
 /
 &cut_occ
    cut_desmooth=0.1,
    cut_stepl=0.01,
 /
4 4 4 1 1 1
EOF
$ECHO "  running xspectra.x ...\c"
$X_COMMAND < diamondh.xspectra.in > diamondh.xspectra.out
check_failure $?
mv xanes.dat diamondh.xspectra.dat
$ECHO " done"

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
